(4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(ethanesulfonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 418201
• 分子式: C18H30N2O3S
• 平均质量: 354.5074
• 单一同位素质量: 354.19771383
• SMILES: S(=O)(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCC2=CCCCC2)CC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCC1=CCCCC1
• InChI: InChI=1S/C18H30N2O3S/c1-2-24(22,23)19-12-11-17-16(14-19)8-9-18(21)20(17)13-10-15-6-4-3-5-7-15/h6,16-17H,2-5,7-14H2,1H3/t16-,17+/m0/s1
• InChIKey: RKIGLQJFWBHYCT-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(ethanesulfonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(ethanesulfonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-cyclohex-1-en-1-ylethyl)-6-(ethylsulfonyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0216833
• LogD (pH = 7.4): 1.0216838
• Log P: 1.0216838
• 摩尔折射率: 96.3681 cm^3
• 极化性: 37.988766 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.67
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4